Huckel molecular orbital method;
休克尔分子轨道方法；
Under a Lagrange coordinate system the trajectory of particles was tracked by the use of a random orbital method.
在拉格朗日坐标系下，用随机轨道法跟踪颗粒的轨迹。
Ab initio molecular orbital method has been employed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.
本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。
Ab initio molecular orbital method has been empolyed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.
本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。
The electronic structures of polyindenoindenes (PInIn) and their derivatives have been studied by self - consistent - field crystal orbital method.
用自洽场全略微分晶体轨道法对聚茚并茚及其取代衍生物的电子结构进行了计算研究，探讨了取代基效应。
The electronic structures of polyindenoindenes (PInIn) and their derivatives have been studied by self - consistent - field crystal orbital method. The substituent effect is also discussed.
用自洽场全略微分晶体轨道法对聚茚并茚及其取代衍生物的电子结构进行了计算研究，探讨了取代基效应。
With the GIAO (gauge-independent atomic orbital) method, the 1H-NMR and 13C-NMR were also calculated theoretically.
采用规范不变原子轨道GIAO法，计算它们的1H-NMR和13C-NMR化学位移值。
With the GIAO (gauge-independent atomic orbital) method, the 1H-NMR and 13C-NMR were also calculated theoretically.
采用规范不变原子轨道GIAO法，计算它们的1H-NMR和13C-NMR化学位移值。
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